1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 793764
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C21H27N3O3/c1-23(15-17-5-3-4-12-22-17)16-21(25)24-13-10-20(11-14-24)27-19-8-6-18(26-2)7-9-19/h3-9,12,20H,10-11,13-16H2,1-2H3
• InChIKey: HOBPCTJLFGMMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: 2-[4-(4-methoxyphenoxy)-1-piperidinyl]-N-methyl-2-oxo-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8428899
• LogD (pH = 7.4): 1.377699
• Log P: 1.3913748
• 摩尔折射率: 104.0692 cm^3
• 极化性: 40.794422 Å^3

Provided by Chembridge

• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.69